Mol:FL1CAAGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  0  0  0  0  0  0999 V2000 
   -3.6173    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6173   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0633   -0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5093   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5093    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0633    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9556   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4031   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8517   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3016   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2368   -0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7752   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7752    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2368    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3016    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9556   -1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1693    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0633   -1.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1710    0.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2439    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9431    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5216    0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1036    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4045    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8259    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6852    0.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0641    1.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9876    0.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9556    0.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4565    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1710    0.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
 17 13  1  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 17 21  1  0  0  0  0 
  5 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  32 
M  SMT   1 CH2OH 
M  SBV   1 32   -4.5802    5.3075 
S  SKP  8 
ID	FL1CAAGS0001 
KNApSAcK_ID	C00007878 
NAME	Chalconaringenin 4-glucoside 
CAS_RN	68116-40-5 
FORMULA	C21H22O10 
EXACTMASS	434.121296924 
AVERAGEMASS	434.39338 
SMILES	c(c1O)c(c(C(=O)C=Cc(c2)ccc(OC(O3)C(O)C(O)C(O)C3CO)c2)c(c1)O)O 
M  END